The mechanism for catalytic fast pyrolysis of levoglucosan, furfural and furan over HZSM-5: An experimental and theoretical investigation

Amin Osatiashtiani, Jiajun Zhang, Stylianos D. Stefanidis, Xiaolei Zhang, Tony Bridgwater

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, we have investigated the complicated reaction network of biomass catalytic fast pyrolysis, particularly the decomposition of the key cellulose pyrolysis intermediate, levoglucosan. Fast pyrolysis of levoglucosan using a Py-GC-MS-FID system in the presence of HZSM-5 suggested that furan and furfural are key intermediates to aromatic hydrocarbons. This was followed by theoretical modelling adopting density functional theory (DFT) to unravel the details of the catalytic reaction mechanism from levoglucosan to furan. Our investigations revealed for the first time a direct route from levoglucosan to furan without furfural as an intermediate, with the highest energy barrier along the most favourable pathway to be 2.15 eV. Combined with previously reported mechanisms in the literature, we provide here a detailed reaction network for the conversion of cellulose-derived intermediates to aromatic hydrocarbons.
Original languageEnglish
Article number125279
JournalFuel
Volume328
Early online date29 Jul 2022
DOIs
Publication statusE-pub ahead of print - 29 Jul 2022

Bibliographical note

© 2022 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY license

The authors would like to acknowledge financial support from the Leverhulme Trust Research Grant (RPG-2017-254) and support from EPSRC First Grant (EP/R010986/1). The authors are also grateful for computational support from the UK Materials and Molecular Modelling Hub, which is partially funded by EPSRC (EP/P020194), for which access was obtained via the UKCP consortium and funded by EPSRC grant ref EP/P022561/1.

Keywords

  • Catalytic fast pyrolysis
  • Zeolite
  • DFT modelling
  • Levoglucosan

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